原子与分子物理学报2007，Vol.24Issue(2)：424-426,3.
SrS相变和弹性性质的第一原理计算
Transition phase and elastic properties of SrS via first-principles calculations
摘要
Abstract
The transition phase of SrS from NaC1 structure (B1) to CsCl structure (B2) is investigated by ab initio plane-wave pseudopotential density functional theory .method, and the elastic properties of the B1 and B2 structures are obtained through the quasi-harmonic Debye model. At zero-temperature, the calculated transition pressure 17.9 GPa, which agrees well with the experiment and those calculated by others. The transition pressure varies non-linearly with temperature,and the pressure of the mechanical instability increases linearly with temperature increasing.关键词
SrS/广义梯度近似/弹性常数Key words
SrS/generalized gradient approximation/elastic constants分类
数理科学引用本文复制引用
贾偶鹤,逯来玉,陈向荣..SrS相变和弹性性质的第一原理计算[J].原子与分子物理学报,2007,24(2):424-426,3.基金项目
国家自然科学基金(10576020) （10576020）
